PC-Compounds ::= {
{
id {
id cid 69739072
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
33,
33,
34,
34,
35,
35,
35,
36,
37,
37,
37,
38,
38,
38
},
aid2 {
9,
68,
27,
31,
29,
32,
31,
35,
32,
33,
77,
34,
38,
36,
81,
10,
12,
19,
11,
18,
39,
13,
15,
40,
16,
17,
24,
14,
22,
25,
20,
23,
41,
16,
42,
43,
44,
45,
21,
28,
46,
20,
47,
48,
21,
49,
50,
51,
52,
53,
54,
26,
55,
56,
27,
57,
58,
59,
60,
61,
62,
63,
64,
27,
65,
66,
67,
29,
30,
69,
70,
32,
71,
33,
72,
34,
73,
36,
74,
36,
37,
75,
76,
78,
79,
80,
82,
83,
84
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 1,
top 10,
bottom 12,
below 19,
parity any,
type tetrahedral
},
tetrahedral {
center 10,
above 9,
top 11,
bottom 18,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 10,
top 13,
bottom 15,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 9,
top 17,
bottom 16,
below 24,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 22,
bottom 14,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 13,
top 23,
bottom 20,
below 41,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 12,
top 28,
bottom 21,
below 46,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 27,
above 2,
top 26,
bottom 23,
below 67,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 31,
above 2,
top 33,
bottom 4,
below 72,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 33,
above 6,
top 34,
bottom 31,
below 73,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 34,
above 7,
top 33,
bottom 36,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 35,
above 4,
top 37,
bottom 36,
below 75,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 36,
above 8,
top 35,
bottom 34,
below 76,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84
},
conformers {
{
x {
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{ 6001, 10, -3 },
{ 41621, 10, -4 },
{ 4269, 10, -3 },
{ 47972, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 68982, 10, -4 },
{ 69021, 10, -4 },
{ 6038, 10, -3 },
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{ 6026, 10, -3 },
{ 6926, 10, -3 },
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{ 51624, 10, -4 },
{ 51619, 10, -4 },
{ 50635, 10, -4 },
{ 6001, 10, -3 },
{ 5565, 10, -3 },
{ 45708, 10, -4 },
{ 57709, 10, -4 },
{ 5135, 10, -3 },
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{ 8, 10, 0 },
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{ 2, 10, 0 },
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{ 2, 10, 0 },
{ 3093, 10, -3 },
{ 2866, 10, -3 },
{ 3713, 10, -3 }
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y {
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{ -54411, 10, -4 },
{ -39411, 10, -4 },
{ -49411, 10, -4 },
{ -34411, 10, -4 },
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{ 6567, 10, -4 },
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{ 24296, 10, -4 },
{ 32418, 10, -4 },
{ -867, 10, -3 },
{ -1727, 10, -4 },
{ 40293, 10, -4 },
{ 44412, 10, -4 },
{ -224, 10, -3 },
{ -9091, 10, -4 },
{ -24762, 10, -4 },
{ -17819, 10, -4 },
{ 37905, 10, -4 },
{ 35603, 10, -4 },
{ 27143, 10, -4 },
{ 7533, 10, -4 },
{ 5296, 10, -4 },
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{ -17819, 10, -4 },
{ -24762, 10, -4 },
{ -27501, 10, -4 },
{ 20745, 10, -4 },
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{ -33211, 10, -4 },
{ -55611, 10, -4 },
{ -60611, 10, -4 },
{ -29042, 10, -4 },
{ -31311, 10, -4 },
{ -39781, 10, -4 },
{ -51311, 10, -4 },
{ -64042, 10, -4 },
{ -72511, 10, -4 },
{ -74781, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-up
},
aid1 {
9,
10,
11,
12,
13,
14,
17,
27,
31,
33,
34,
35,
36
},
aid2 {
1,
39,
40,
24,
25,
41,
28,
2,
2,
6,
7,
37,
8
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 968, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371F0783C000000000000000000000000000001820000003460
C1000000000060C00000001A00000800000F54B08003020800000600880220D208000000002000
000008000000481114020021002250000580000F2103C0E0FC0F8000000000000000C000060000
30000180000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(3S,5R,8R,9S,10S,13R,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihyd
roxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2
,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H
-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(3S,5R,8R,9S,10S,13R,17R)-3-[[(2R,3S,4R,5S,6S)-3,5-dihy
droxy-4-methoxy-6-methyl-2-oxanyl]oxy]-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7
,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-o
ne"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(3S,5R,8R,9S,10S,13<
I>R,17R)-3-[(2R,3S,4R,5S,6S)-3,5
-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5
,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(3S,5R,8R,9S,10S,13R,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihyd
roxy-4-methoxy-6-methyloxan-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8
,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(3S,5R,8R,9S,10S,13R,17R)-3-[(2R,3S,4R,5S,6S)-4-methoxy
-6-methyl-3,5-bis(oxidanyl)oxan-2-yl]oxy-10,13-dimethyl-14-oxidanyl-1,2,3,4,5,
6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-
5-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "3-[(3S,5R,8R,9S,10S,13R,17R)-3-[(2R,3S,4R,5S,6S)-3,5-dihyd
roxy-4-methoxy-6-methyl-tetrahydropyran-2-yl]oxy-14-hydroxy-10,13-dimethyl-1,2
,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H
-furan-5-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C30H46O8/c1-16-24(32)26(35-4)25(33)27(37-16)38-19
-7-10-28(2)18(14-19)5-6-22-21(28)8-11-29(3)20(9-12-30(22,29)34)17-13-23(31)36-
15-17/h13,16,18-22,24-27,32-34H,5-12,14-15H2,1-4H3/t16-,18+,19-,20+,21-,22+,24
-,25-,26+,27-,28-,29+,30?/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VPUNMTHWNSJUOG-OOECUBNXSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 21, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "534.31926842"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H46O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "534.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1C(C(C(C(O1)OC2CCC3(C(C2)CCC4C3CCC5(C4(CCC5C6=CC(=O)OC6)
O)C)C)O)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H]
(C2)CC[C@@H]4[C@@H]3CC[C@]5(C4(CC[C@@H]5C6=CC(=O)OC6)O)C)C)O)OC)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 115, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "534.31926842"
}
},
count {
heavy-atom 38,
atom-chiral 13,
atom-chiral-def 12,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}